O-(2-methylpropyl) 2-(2-methylpropoxycarbothioylsulfanyl)ethylsulfanylmethanethioate

C12H22O2S4 — CID 23427972

IUPACO-(2-methylpropyl) 2-(2-methylpropoxycarbothioylsulfanyl)ethylsulfanylmethanethioate
SMILESCC(C)COC(=S)SCCSC(=S)OCC(C)C
InChIInChI=1S/C12H22O2S4/c1-9(2)7-13-11(15)17-5-6-18-12(16)14-8-10(3)4/h9-10H,5-8H2,1-4H3
InChIKeyFZTYJFQXNTUMQL-UHFFFAOYSA-N
MW326.57 g/mol
LogP4.37
Rot. Bonds7

About O-(2-methylpropyl) 2-(2-methylpropoxycarbothioylsulfanyl)ethylsulfanylmethanethioate

O-(2-methylpropyl) 2-(2-methylpropoxycarbothioylsulfanyl)ethylsulfanylmethanethioate (PubChem CID 23427972) has the molecular formula C12H22O2S4 and a molecular weight of 326.57 g/mol. Its IUPAC name is O-(2-methylpropyl) 2-(2-methylpropoxycarbothioylsulfanyl)ethylsulfanylmethanethioate.

Molecular Properties

Compound NameO-(2-methylpropyl) 2-(2-methylpropoxycarbothioylsulfanyl)ethylsulfanylmethanethioate
PubChem CID23427972
Molecular FormulaC12H22O2S4
Molecular Weight326.57 g/mol
Exact Mass326.05
IUPAC NameO-(2-methylpropyl) 2-(2-methylpropoxycarbothioylsulfanyl)ethylsulfanylmethanethioate
SMILESCC(C)COC(=S)SCCSC(=S)OCC(C)C
InChIInChI=1S/C12H22O2S4/c1-9(2)7-13-11(15)17-5-6-18-12(16)14-8-10(3)4/h9-10H,5-8H2,1-4H3
InChIKeyFZTYJFQXNTUMQL-UHFFFAOYSA-N
XLogP4.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.57
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-(2-methylpropyl) 2-(2-methylpropoxycarbothioylsulfanyl)ethylsulfanylmethanethioate?
The IUPAC name of O-(2-methylpropyl) 2-(2-methylpropoxycarbothioylsulfanyl)ethylsulfanylmethanethioate (CID 23427972) is O-(2-methylpropyl) 2-(2-methylpropoxycarbothioylsulfanyl)ethylsulfanylmethanethioate.
What is the SMILES notation for O-(2-methylpropyl) 2-(2-methylpropoxycarbothioylsulfanyl)ethylsulfanylmethanethioate?
The canonical SMILES for O-(2-methylpropyl) 2-(2-methylpropoxycarbothioylsulfanyl)ethylsulfanylmethanethioate is CC(C)COC(=S)SCCSC(=S)OCC(C)C.
What is the InChIKey of O-(2-methylpropyl) 2-(2-methylpropoxycarbothioylsulfanyl)ethylsulfanylmethanethioate?
The InChIKey is FZTYJFQXNTUMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S4/c1-9(2)7-13-11(15)17-5-6-18-12(16)14-8-10(3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of O-(2-methylpropyl) 2-(2-methylpropoxycarbothioylsulfanyl)ethylsulfanylmethanethioate?
O-(2-methylpropyl) 2-(2-methylpropoxycarbothioylsulfanyl)ethylsulfanylmethanethioate has a molecular weight of 326.57 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-methylpropyl) 2-(2-methylpropoxycarbothioylsulfanyl)ethylsulfanylmethanethioate is sourced from PubChem (CID 23427972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).